Sagittatin A
PubChem CID: 44258946
Connections displayed (default: 10).
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| Compound Synonyms | Sagittatin A, SCHEMBL7644208, LMPK12111876 |
|---|---|
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C32H38O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRMCTOUWTYMNOX-DPWAXKEUSA-N |
| Fcsp3 | 0.53125 |
| Logs | -4.834 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.006 |
| Compound Name | Sagittatin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.206 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 710.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6347556000000036 |
| Inchi | InChI=1S/C32H38O18/c1-10-19(36)23(40)26(43)31(45-10)47-14-7-15(34)18-17(8-14)48-27(12-3-5-13(33)6-4-12)28(22(18)39)49-32-29(24(41)20(37)11(2)46-32)50-30-25(42)21(38)16(35)9-44-30/h3-8,10-11,16,19-21,23-26,29-38,40-43H,9H2,1-2H3/t10?,11?,16-,19+,20+,21?,23+,24?,25-,26?,29+,30+,31+,32+/m1/s1 |
| Smiles | CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H](C([C@H](C(O4)C)O)O)O[C@H]5[C@@H](C([C@@H](CO5)O)O)O)C6=CC=C(C=C6)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients